7-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C24H26N6O4S — CID 129233714

IUPAC7-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)NCCNC(=O)c1sc2nccc3c2c1NC(=O)N3c1cnc(OCC(C)C)cc1C
InChIInChI=1S/C24H26N6O4S/c1-5-17(31)25-8-9-26-22(32)21-20-19-15(6-7-27-23(19)35-21)30(24(33)29-20)16-11-28-18(10-14(16)4)34-12-13(2)3/h5-7,10-11,13H,1,8-9,12H2,2-4H3,(H,25,31)(H,26,32)(H,29,33)
InChIKeyUSZQVQDVWYVLGO-UHFFFAOYSA-N
MW494.58 g/mol
LogP3.75
Rot. Bonds9

About 7-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129233714) has the molecular formula C24H26N6O4S and a molecular weight of 494.58 g/mol. Its IUPAC name is 7-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name7-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID129233714
Molecular FormulaC24H26N6O4S
Molecular Weight494.58 g/mol
Exact Mass494.17
IUPAC Name7-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)NCCNC(=O)c1sc2nccc3c2c1NC(=O)N3c1cnc(OCC(C)C)cc1C
InChIInChI=1S/C24H26N6O4S/c1-5-17(31)25-8-9-26-22(32)21-20-19-15(6-7-27-23(19)35-21)30(24(33)29-20)16-11-28-18(10-14(16)4)34-12-13(2)3/h5-7,10-11,13H,1,8-9,12H2,2-4H3,(H,25,31)(H,26,32)(H,29,33)
InChIKeyUSZQVQDVWYVLGO-UHFFFAOYSA-N
XLogP3.75
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide with MolForge

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Related Compounds

7-(6-cyclopentyloxy-4-methyl-3-pyridinyl)-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234176
7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(1S,3S)-3-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233705
7-(4-methyl-6-phenoxy-3-pyridinyl)-6-oxo-N-[(3S)-3-(prop-2-enoylamino)cyclohexyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234339
7-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-6-oxo-N-[(1R,2S)-2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234204
7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-3-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234146
7-(6-cyclobutyloxy-4-methyl-3-pyridinyl)-6-oxo-N-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 139497253
2-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]acetic acid
CID 129220521
7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-6-oxo-N-[(3R)-1-propanoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 131972913
7-(4-methyl-6-pyrimidin-5-yloxy-3-pyridinyl)-6-oxo-N-[(2S)-2-(prop-2-enoylamino)cyclopentylidene]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 142369237
7-(2-methyl-4-pyridin-3-yloxyphenyl)-6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233966
7-(2-methyl-4-propan-2-ylphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129223053
3-[1-[[(1R,2S)-2-aminocyclohexyl]amino]ethenyl]-7-[4-methyl-6-(2-methylpropyl)-3-pyridinyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
CID 146638496

Frequently Asked Questions

What is the IUPAC name of 7-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 7-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129233714) is 7-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 7-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 7-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)NCCNC(=O)c1sc2nccc3c2c1NC(=O)N3c1cnc(OCC(C)C)cc1C.
What is the InChIKey of 7-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is USZQVQDVWYVLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4S/c1-5-17(31)25-8-9-26-22(32)21-20-19-15(6-7-27-23(19)35-21)30(24(33)29-20)16-11-28-18(10-14(16)4)34-12-13(2)3/h5-7,10-11,13H,1,8-9,12H2,2-4H3,(H,25,31)(H,26,32)(H,29,33).
What are the key properties of 7-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
7-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 494.58 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-N-[2-(prop-2-enoylamino)ethyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 129233714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).